N-ethyl-N-methyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxamide

• ChemBase编号: 392280
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(c1cnc(N2CCN(c3c(cncc3)C)CCC2)cc1)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C20H27N5O/c1-4-23(3)20(26)17-6-7-19(22-15-17)25-11-5-10-24(12-13-25)18-8-9-21-14-16(18)2/h6-9,14-15H,4-5,10-13H2,1-3H3
• InChIKey: YKTSSKCAXCUOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-N-methyl-6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1370348
• LogD (pH = 7.4): 1.2813616
• Log P: 2.2068236
• 摩尔折射率: 106.5619 cm^3
• 极化性: 39.000805 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.13
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4